2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid

C38H26F6N2O7 — CID 87854182

About 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid

2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid (PubChem CID 87854182) has the molecular formula C38H26F6N2O7 and a molecular weight of 736.62 g/mol. Its IUPAC name is 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid
• PubChem CID: 87854182
• Molecular Formula: C38H26F6N2O7
• Molecular Weight: 736.62 g/mol
• Exact Mass: 736.16
• IUPAC Name: 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid
• SMILES: CCC(C(=O)Oc1ccc2c(c1F)c(CC(=O)O)c(C)n2C(=O)c1ccc(F)c(F)c1)c1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12
• InChI: InChI=1S/C38H26F6N2O7/c1-4-20(31-17(3)46(27-9-11-28(47)34(43)33(27)31)37(51)19-6-8-23(40)25(42)14-19)38(52)53-29-12-10-26-32(35(29)44)21(15-30(48)49)16(2)45(26)36(50)18-5-7-22(39)24(41)13-18/h5-14,20,47H,4,15H2,1-3H3,(H,48,49)
• InChIKey: XUIDNYBQFDWCDS-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 127.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.62
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid?

The IUPAC name of 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid (CID 87854182) is 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid?

The canonical SMILES for 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid is CCC(C(=O)Oc1ccc2c(c1F)c(CC(=O)O)c(C)n2C(=O)c1ccc(F)c(F)c1)c1c(C)n(C(=O)c2ccc(F)c(F)c2)c2ccc(O)c(F)c12.

What is the InChIKey of 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid?

The InChIKey is XUIDNYBQFDWCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F6N2O7/c1-4-20(31-17(3)46(27-9-11-28(47)34(43)33(27)31)37(51)19-6-8-23(40)25(42)14-19)38(52)53-29-12-10-26-32(35(29)44)21(15-30(48)49)16(2)45(26)36(50)18-5-7-22(39)24(41)13-18/h5-14,20,47H,4,15H2,1-3H3,(H,48,49).

What are the key properties of 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid?

2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid has a molecular weight of 736.62 g/mol, XLogP of 7.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 87854182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).